Structure Database (LMSD)

Common Name
3Z,9Z,12Z-Octadecatrienoic acid
Systematic Name
3Z,9Z,12Z-Octadecatrienoic acid
Synonyms
  • 3,9,12-Octadecatrienoic acid, (Z,Z,Z)-
  • 3c,9c,12c-Octadecatrienoic acid
LM ID
LMFA01031055
Formula
C18H30O2
Exact Mass
Calculate m/z
278.22458
Sum Composition
FA 18:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Octadecanoids [FA02]

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Chrysanthemum zawadskii (#147003)
Magnoliopsida (#3398)
Occurrence of a novel cis,cis,cis-octadeca-3,9,12-trienoic (Z,Z,Z-octadeca-3,9,12-trienoic) acid in Chrysanthemum (tanacetum) zawadskii herb. (Compositae) seed oil.,
Lipids, 2003
Pubmed ID: 12880115

String Representations

InChiKey (Click to copy)
FEWFGHQMEYATJR-URZBRJKDSA-N
InChi (Click to copy)
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,15-16H,2-5,8,11-14,17H2,1H3,(H,19,20)/b7-6-,10-9-,16-15-
SMILES (Click to copy)
C(C/C=C\CCCC/C=C\C/C=C\CCCCC)(=O)O

Other Databases

PubChem CID
87187804
PlantFA ID
10585

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 326.98
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.66
Molar Refractivity 86.9

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Created at
-
Updated at
25th Apr 2022